(5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one

C33H33N3OS2 — CID 6236331

About (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one

(5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one (PubChem CID 6236331) has the molecular formula C33H33N3OS2 and a molecular weight of 551.78 g/mol. Its IUPAC name is (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one
• PubChem CID: 6236331
• Molecular Formula: C33H33N3OS2
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.21
• IUPAC Name: (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCc2cnc(-c3ccc(C(C)C)cc3)s2)cc1
• InChI: InChI=1S/C33H33N3OS2/c1-21(2)25-10-8-24(9-11-25)18-30-32(37)36(28-16-6-23(5)7-17-28)33(35-30)38-20-29-19-34-31(39-29)27-14-12-26(13-15-27)22(3)4/h6-19,21-22H,20H2,1-5H3/b30-18-
• InChIKey: NEYFGWIKXCXEIQ-YKQZZPSBSA-N
• XLogP: 9.04
• TPSA: 45.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one?

The IUPAC name of (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one (CID 6236331) is (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one.

What is the SMILES notation for (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one?

The canonical SMILES for (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one is Cc1ccc(N2C(=O)/C(=C/c3ccc(C(C)C)cc3)N=C2SCc2cnc(-c3ccc(C(C)C)cc3)s2)cc1.

What is the InChIKey of (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one?

The InChIKey is NEYFGWIKXCXEIQ-YKQZZPSBSA-N. The full InChI is InChI=1S/C33H33N3OS2/c1-21(2)25-10-8-24(9-11-25)18-30-32(37)36(28-16-6-23(5)7-17-28)33(35-30)38-20-29-19-34-31(39-29)27-14-12-26(13-15-27)22(3)4/h6-19,21-22H,20H2,1-5H3/b30-18-.

What are the key properties of (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one?

(5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one has a molecular weight of 551.78 g/mol, XLogP of 9.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-methylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methylsulfanyl]imidazol-4-one is sourced from PubChem (CID 6236331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).